Changeset 032f31 for src/Parser/unittests

Timestamp:

Oct 17, 2011, 4:56:37 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

a67cf0

Parents:

7f570c

git-author:

Frederik Heber <heber@…> (10/06/11 11:15:56)

git-committer:

Frederik Heber <heber@…> (10/17/11 16:56:37)

Message:

Implemented Psi3Parser::load().

• also we now have working unit test on this functionality.

File:

• src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) (1 diff)

src/Parser/unittests/ParserPsi3UnitTest.cpp

@@ -267 +267 @@
 
 void ParserPsi3UnitTest::readPsi3Test() {
-//  stringstream input(waterPsi3_CLHF);
-//  params->setParameter(
-//      Psi3Parser_Parameters::theoryParam,
-//      params->getTheoryName(Psi3Parser_Parameters::CLHF)
-//          );
-//  parser->load(&input);
-//
-//  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
+  stringstream input(hydrogenPsi3_RHF);
+  // set some other parameter for jobtype
+  params->setParameter(
+      Psi3Parser_Parameters::jobtypeParam,
+      params->ValidJobtypes[Psi3Parser_Parameters::OPT]
+          );
+  parser->load(&input);
+
+  // check for jobtype from file
+  CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::jobtypeParam) == params->ValidJobtypes[Psi3Parser_Parameters::SP]);
+  // check for 2 hydrogens
+  CPPUNIT_ASSERT_EQUAL(2, World::getInstance().numAtoms());
+  // check that positions are right
+  Vector PositionSum;
+  std::vector<atom *> atoms = World::getInstance().getAllAtoms();
+  for (std::vector<atom *>::const_iterator iter = atoms.begin();
+      iter != atoms.end();
+      ++iter)
+    PositionSum += (*iter)->getPosition();
+  CPPUNIT_ASSERT_EQUAL( PositionSum, Vector(0,0,0.74) );
 }